1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene

C16H20FNO — CID 117407885

IUPAC1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(F)c(C(C)C)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C16H20FNO/c1-11(2)13-9-14(12(3)8-15(13)17)16(18-10-19)6-4-5-7-16/h8-9,11H,4-7H2,1-3H3
InChIKeyZBVBAZWUDKZAGS-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.36
Rot. Bonds3

About 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene

1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene (PubChem CID 117407885) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
PubChem CID117407885
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(F)c(C(C)C)cc1C1(N=C=O)CCCC1
InChIInChI=1S/C16H20FNO/c1-11(2)13-9-14(12(3)8-15(13)17)16(18-10-19)6-4-5-7-16/h8-9,11H,4-7H2,1-3H3
InChIKeyZBVBAZWUDKZAGS-UHFFFAOYSA-N
XLogP4.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
1-(1-isocyanatocyclopentyl)-4-methyl-2,5-bis(methylsulfanyl)benzene
CID 117473717
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
1-(4-fluoro-2-methyl-5-propan-2-ylphenyl)cyclopropan-1-ol
CID 117297836
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
4-bromo-2-(1-isocyanatocyclobutyl)-1-propan-2-ylbenzene
CID 117474518
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene (CID 117407885) is 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene is Cc1cc(F)c(C(C)C)cc1C1(N=C=O)CCCC1.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene?
The InChIKey is ZBVBAZWUDKZAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-11(2)13-9-14(12(3)8-15(13)17)16(18-10-19)6-4-5-7-16/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene?
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene has a molecular weight of 261.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 117407885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).