1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane

C32H45BrFOP — CID 158381171

IUPAC1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane
SMILESCC(C)P(C(C)C)C(C)C.Cc1ccc(C2(C=C(F)Br)CC2)cc1.Cc1ccc(C2(C=O)CC2)cc1
InChIInChI=1S/C12H12BrF.C11H12O.C9H21P/c1-9-2-4-10(5-3-9)12(6-7-12)8-11(13)14;1-9-2-4-10(5-3-9)11(8-12)6-7-11;1-7(2)10(8(3)4)9(5)6/h2-5,8H,6-7H2,1H3;2-5,8H,6-7H2,1H3;7-9H,1-6H3
InChIKeyGVUQITAJJPMYND-UHFFFAOYSA-N
MW575.59 g/mol
LogP10.15
Rot. Bonds7

About 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane

1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane (PubChem CID 158381171) has the molecular formula C32H45BrFOP and a molecular weight of 575.59 g/mol. Its IUPAC name is 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane.

Molecular Properties

Compound Name1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane
PubChem CID158381171
Molecular FormulaC32H45BrFOP
Molecular Weight575.59 g/mol
Exact Mass574.24
IUPAC Name1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane
SMILESCC(C)P(C(C)C)C(C)C.Cc1ccc(C2(C=C(F)Br)CC2)cc1.Cc1ccc(C2(C=O)CC2)cc1
InChIInChI=1S/C12H12BrF.C11H12O.C9H21P/c1-9-2-4-10(5-3-9)12(6-7-12)8-11(13)14;1-9-2-4-10(5-3-9)11(8-12)6-7-11;1-7(2)10(8(3)4)9(5)6/h2-5,8H,6-7H2,1H3;2-5,8H,6-7H2,1H3;7-9H,1-6H3
InChIKeyGVUQITAJJPMYND-UHFFFAOYSA-N
XLogP10.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127
1-(3,4-dimethylphenyl)cyclopropane-1-carbaldehyde
CID 83683025
1-[1-[(E)-3-bromo-2-fluoroprop-1-enyl]cyclopropyl]-4-chlorobenzene
CID 70230113
1-(4-cyclopropylphenyl)cyclopropane-1-carbaldehyde
CID 117047057
1-(4-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
CID 105446585
1-phenylcyclopropane-1-carbaldehyde
CID 11008055
1-(4-chlorophenyl)cyclohexane-1-carbaldehyde
CID 21475899
1-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 82133968
4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde
CID 143594619
1-(4-methylbenzoyl)cyclopropane-1-carbaldehyde
CID 91452015
1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carbaldehyde
CID 117047084
2-[4-[4-(aminomethyl)-1-formylcyclohexyl]phenyl]propanoic acid
CID 174964882

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane?
The IUPAC name of 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane (CID 158381171) is 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane.
What is the SMILES notation for 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane?
The canonical SMILES for 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane is CC(C)P(C(C)C)C(C)C.Cc1ccc(C2(C=C(F)Br)CC2)cc1.Cc1ccc(C2(C=O)CC2)cc1.
What is the InChIKey of 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane?
The InChIKey is GVUQITAJJPMYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF.C11H12O.C9H21P/c1-9-2-4-10(5-3-9)12(6-7-12)8-11(13)14;1-9-2-4-10(5-3-9)11(8-12)6-7-11;1-7(2)10(8(3)4)9(5)6/h2-5,8H,6-7H2,1H3;2-5,8H,6-7H2,1H3;7-9H,1-6H3.
What are the key properties of 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane?
1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane has a molecular weight of 575.59 g/mol, XLogP of 10.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-2-fluoroethenyl)cyclopropyl]-4-methylbenzene;1-(4-methylphenyl)cyclopropane-1-carbaldehyde;tri(propan-2-yl)phosphane is sourced from PubChem (CID 158381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).