1-(2,5-difluoro-4-methylphenyl)heptan-1-amine

C14H21F2N — CID 114752602

IUPAC1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1cc(F)c(C)cc1F
InChIInChI=1S/C14H21F2N/c1-3-4-5-6-7-14(17)11-9-12(15)10(2)8-13(11)16/h8-9,14H,3-7,17H2,1-2H3
InChIKeyZVFFPDKHBQCFRE-UHFFFAOYSA-N
MW241.32 g/mol
LogP4.24
Rot. Bonds6

About 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine

1-(2,5-difluoro-4-methylphenyl)heptan-1-amine (PubChem CID 114752602) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
PubChem CID114752602
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1cc(F)c(C)cc1F
InChIInChI=1S/C14H21F2N/c1-3-4-5-6-7-14(17)11-9-12(15)10(2)8-13(11)16/h8-9,14H,3-7,17H2,1-2H3
InChIKeyZVFFPDKHBQCFRE-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
(1R)-1-(2,4,5-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171209909
(1R)-1-(5-chloro-2-fluorophenyl)hexan-1-amine
CID 171202085
(1S)-1-(2-fluoro-5-iodophenyl)hexan-1-amine;hydrochloride
CID 171235820
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
1-(4-fluoro-3-methylphenyl)octan-1-amine
CID 55186805
1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
CID 79731208
1-(2,5-difluoro-4-methylphenyl)-2-propylpentan-1-amine
CID 82984479
1-(2,4-difluoro-5-methylphenyl)-N-methyloctan-1-amine
CID 79724313
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820220
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine?
The IUPAC name of 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine (CID 114752602) is 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine.
What is the SMILES notation for 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine?
The canonical SMILES for 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine is CCCCCCC(N)c1cc(F)c(C)cc1F.
What is the InChIKey of 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine?
The InChIKey is ZVFFPDKHBQCFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N/c1-3-4-5-6-7-14(17)11-9-12(15)10(2)8-13(11)16/h8-9,14H,3-7,17H2,1-2H3.
What are the key properties of 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine?
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-methylphenyl)heptan-1-amine is sourced from PubChem (CID 114752602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).