N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine

C18H27F2N — CID 65086758

IUPACN-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(NC1CCCC(C(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H27F2N/c1-12(2)14-5-4-6-16(9-7-14)21-13(3)17-10-8-15(19)11-18(17)20/h8,10-14,16,21H,4-7,9H2,1-3H3
InChIKeyFQIITDPASNRTIV-UHFFFAOYSA-N
MW295.42 g/mol
LogP5.22
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine

N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65086758) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
PubChem CID65086758
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
SMILESCC(NC1CCCC(C(C)C)CC1)c1ccc(F)cc1F
InChIInChI=1S/C18H27F2N/c1-12(2)14-5-4-6-16(9-7-14)21-13(3)17-10-8-15(19)11-18(17)20/h8,10-14,16,21H,4-7,9H2,1-3H3
InChIKeyFQIITDPASNRTIV-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967
N-[1-(2,4-difluorophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43081227
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
CID 81369167
N-[1-(4-fluoro-2-methylphenyl)ethyl]cyclopropanamine
CID 130625932
N-(dicyclopropylmethyl)-1-(2,4-difluorophenyl)ethanamine
CID 43204151
N-[1-(2-fluorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448317
N-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091712
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]cyclopentanamine
CID 43756493
N-[1-(2,4-difluorophenyl)ethyl]-3-methoxycyclobutan-1-amine
CID 113429585
2-[(1S)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050878
2-[(1R)-1-(cyclopropylamino)ethyl]-4-fluorophenol
CID 97050879
N-[1-(2,4-difluorophenyl)ethyl]-1-prop-2-ynylpiperidin-4-amine
CID 43780397

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine (CID 65086758) is N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine is CC(NC1CCCC(C(C)C)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is FQIITDPASNRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-12(2)14-5-4-6-16(9-7-14)21-13(3)17-10-8-15(19)11-18(17)20/h8,10-14,16,21H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine?
N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65086758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).