1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine

C16H23ClFN — CID 102617560

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(N)(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H23ClFN/c1-15(2)6-3-7-16(19,9-8-15)11-12-10-13(18)4-5-14(12)17/h4-5,10H,3,6-9,11,19H2,1-2H3
InChIKeySHBYLBWPUWKUCO-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.71
Rot. Bonds2

About 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine

1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine (PubChem CID 102617560) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
PubChem CID102617560
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(N)(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H23ClFN/c1-15(2)6-3-7-16(19,9-8-15)11-12-10-13(18)4-5-14(12)17/h4-5,10H,3,6-9,11,19H2,1-2H3
InChIKeySHBYLBWPUWKUCO-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 102617497
4-[(2-chloro-5-fluorophenyl)methyl]oxan-4-amine
CID 102617544
1-[(2,5-dichlorophenyl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 65317057
1-[(2,5-dichlorophenyl)methyl]cyclobutan-1-amine
CID 65317862
1-[(2-chloro-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080210
1-[(2-chloro-5-fluorophenyl)methyl]-N-methylcyclopropan-1-amine
CID 83689412
1-[(2-methoxy-5-methylphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65084029
2-[(2-chloro-5-fluorophenyl)methyl]-2-propan-2-ylpyrrolidine
CID 102619043
3-amino-1-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-ol
CID 102617388
3-[(2-chloro-5-fluorophenyl)methyl]-3-fluorocyclopentan-1-amine
CID 102622008
4-[(2-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 65081829
[1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylcyclopentyl]methanamine
CID 102621042

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine (CID 102617560) is 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine is CC1(C)CCCC(N)(Cc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The InChIKey is SHBYLBWPUWKUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-15(2)6-3-7-16(19,9-8-15)11-12-10-13(18)4-5-14(12)17/h4-5,10H,3,6-9,11,19H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine has a molecular weight of 283.82 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 102617560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).