1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone

C16H21ClFNO — CID 103042646

IUPAC1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCCCCC1
InChIInChI=1S/C16H21ClFNO/c17-13-9-12(5-6-14(13)18)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2
InChIKeyBCOMSXOVGNXVIE-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone

1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone (PubChem CID 103042646) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone
PubChem CID103042646
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCCCCC1
InChIInChI=1S/C16H21ClFNO/c17-13-9-12(5-6-14(13)18)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2
InChIKeyBCOMSXOVGNXVIE-UHFFFAOYSA-N
XLogP3.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 66922414
CID 66922414
CID 103042575
CID 103042575
CID 103042612
CID 103042612
CID 103042616
CID 103042616
CID 103042617
CID 103042617
CID 103042624
CID 103042624
CID 103042629
CID 103042629
CID 103042649
CID 103042649
CID 103042652
CID 103042652
CID 103042659
CID 103042659
CID 103042660
CID 103042660
CID 103042661
CID 103042661

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone (CID 103042646) is 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone is NCC1(C(=O)Cc2ccc(F)c(Cl)c2)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone?
The InChIKey is BCOMSXOVGNXVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c17-13-9-12(5-6-14(13)18)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone?
1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone has a molecular weight of 297.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptyl]-2-(3-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 103042646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).