4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile

C16H21FN2O — CID 64549154

IUPAC4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COCC2(N)CCCCCC2)c(F)c1
InChIInChI=1S/C16H21FN2O/c17-15-9-13(10-18)5-6-14(15)11-20-12-16(19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,19H2
InChIKeyHGGIEZNONQHOLR-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.27
Rot. Bonds4

About 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile

4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile (PubChem CID 64549154) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile
PubChem CID64549154
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COCC2(N)CCCCCC2)c(F)c1
InChIInChI=1S/C16H21FN2O/c17-15-9-13(10-18)5-6-14(15)11-20-12-16(19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,19H2
InChIKeyHGGIEZNONQHOLR-UHFFFAOYSA-N
XLogP3.27
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-6-(benzyloxy)-2-(fluoromethyl)hexanenitrile
CID 14579486
2-Fluoromethyl-2-amino-5-benzyloxypentanenitrile
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2-Amino-2-(difluoromethyl)-6-phenylmethoxyhexanenitrile
CID 20487180
2-Amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile
CID 54063830
2-Amino-2-(fluoromethyl)-3-phenylmethoxyhexanenitrile
CID 70550545
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzonitrile
CID 90088105
4-(2-Amino-3-fluoro-1-methoxypropyl)benzonitrile
CID 143418398
2-[4-(2-Amino-3-fluoro-1-methoxypropyl)phenyl]acetonitrile
CID 145467516
5-Amino-5-(2-fluorophenyl)-2,2-dimethyl-6-phenylmethoxyhexanenitrile
CID 157756297
2-Amino-2-(fluoromethyl)-3-phenylmethoxypropanenitrile
CID 10889110
3-Fluoro-4-(octoxymethyl)benzonitrile
CID 43128150
4-(Cycloheptyloxymethyl)-3-fluorobenzonitrile
CID 61069551

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile (CID 64549154) is 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COCC2(N)CCCCCC2)c(F)c1.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile?
The InChIKey is HGGIEZNONQHOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c17-15-9-13(10-18)5-6-14(15)11-20-12-16(19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,11-12,19H2.
What are the key properties of 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile?
4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile has a molecular weight of 276.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 64549154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).