3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile

C18H21FN2 — CID 107114332

IUPAC3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1F
InChIInChI=1S/C18H21FN2/c19-17-15(10-20)2-1-3-16(17)11-21-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,21H,4-9,11H2
InChIKeyCDTLJGBRDFPYHX-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.76
Rot. Bonds3

About 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile

3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114332) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114332
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1F
InChIInChI=1S/C18H21FN2/c19-17-15(10-20)2-1-3-16(17)11-21-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,21H,4-9,11H2
InChIKeyCDTLJGBRDFPYHX-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-difluorophenyl)methyl]adamantan-1-amine
CID 43425247
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
CID 106212220
2-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzonitrile
CID 113350351
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
N-[(2-chlorophenyl)methyl]adamantan-1-amine
CID 4719217
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
CID 166220284
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 107114657

Frequently Asked Questions

What is the IUPAC name of 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile (CID 107114332) is 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1F.
What is the InChIKey of 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is CDTLJGBRDFPYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2/c19-17-15(10-20)2-1-3-16(17)11-21-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,21H,4-9,11H2.
What are the key properties of 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile?
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).