1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine

C17H25F2N — CID 82819791

IUPAC1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCc1ccc(F)c(C2(N)CCCC(C(C)C)CC2)c1F
InChIInChI=1S/C17H25F2N/c1-11(2)13-5-4-9-17(20,10-8-13)15-14(18)7-6-12(3)16(15)19/h6-7,11,13H,4-5,8-10,20H2,1-3H3
InChIKeyMUUMSVNQNCBRMZ-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.66
Rot. Bonds2

About 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine

1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 82819791) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID82819791
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCc1ccc(F)c(C2(N)CCCC(C(C)C)CC2)c1F
InChIInChI=1S/C17H25F2N/c1-11(2)13-5-4-9-17(20,10-8-13)15-14(18)7-6-12(3)16(15)19/h6-7,11,13H,4-5,8-10,20H2,1-3H3
InChIKeyMUUMSVNQNCBRMZ-UHFFFAOYSA-N
XLogP4.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Pentorex
CID 22031
1-(4-Fluorophenyl)cyclohexan-1-amine
CID 24274287
1-(3-Fluorophenyl)cyclohexan-1-amine hydrochloride
CID 45259864
1-(3-Methylphenyl)cyclohexan-1-amine hydrochloride
CID 45259751
3-Phenylpentan-3-amine hydrochloride
CID 45036910
Cumylamine
CID 68509
1-(3-Fluorophenyl)cyclohexylamine
CID 3035993
1-(3-Methylphenyl)cyclohexanamine
CID 36133764
1-(4-Fluorophenyl)cyclohexan-1-amine hydrochloride
CID 45259868
Cycloheptanamine, 1-phenyl-
CID 322435
1-[3-(Trifluoromethyl)phenyl]cyclohexan-1-amine hydrochloride
CID 21534494
1-(4-Fluorophenyl)cyclopropylamine
CID 12983147

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine (CID 82819791) is 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine is Cc1ccc(F)c(C2(N)CCCC(C(C)C)CC2)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is MUUMSVNQNCBRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-11(2)13-5-4-9-17(20,10-8-13)15-14(18)7-6-12(3)16(15)19/h6-7,11,13H,4-5,8-10,20H2,1-3H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine?
1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 82819791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).