N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine

C14H18ClF2NO — CID 79892271

IUPACN-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)c(OCC=CCl)c(F)c1
InChIInChI=1S/C14H18ClF2NO/c1-14(2,3)18-9-10-7-11(16)13(12(17)8-10)19-6-4-5-15/h4-5,7-8,18H,6,9H2,1-3H3
InChIKeyCELTXFSLUSUASC-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.98
Rot. Bonds5

About N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine

N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 79892271) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine
PubChem CID79892271
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC NameN-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)c(OCC=CCl)c(F)c1
InChIInChI=1S/C14H18ClF2NO/c1-14(2,3)18-9-10-7-11(16)13(12(17)8-10)19-6-4-5-15/h4-5,7-8,18H,6,9H2,1-3H3
InChIKeyCELTXFSLUSUASC-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887693
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
4-(3-chloroprop-2-enoxy)-3,5-difluorobenzaldehyde
CID 79891324
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805339
N-[[4-(3-chloroprop-2-enoxy)-3-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 76983242
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983268
4-[(tert-butylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63060715
N-[[2-(3-chloroprop-2-enoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 76983244
N-[(4-cyclohexyloxy-3,5-difluorophenyl)methyl]-2-methylpropan-2-amine
CID 79883669
N-[[2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983308
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine (CID 79892271) is N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(F)c(OCC=CCl)c(F)c1.
What is the InChIKey of N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is CELTXFSLUSUASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c1-14(2,3)18-9-10-7-11(16)13(12(17)8-10)19-6-4-5-15/h4-5,7-8,18H,6,9H2,1-3H3.
What are the key properties of N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 289.75 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79892271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).