N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine

C16H23ClFN — CID 107527132

IUPACN-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(Nc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H23ClFN/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(18)7-9-15(16)17/h7,9-12,14,19H,3-6,8H2,1-2H3
InChIKeyCCAAFJDWXHVLIV-UHFFFAOYSA-N
MW283.82 g/mol
LogP5.50
Rot. Bonds3

About N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine

N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 107527132) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID107527132
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC NameN-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(Nc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C16H23ClFN/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(18)7-9-15(16)17/h7,9-12,14,19H,3-6,8H2,1-2H3
InChIKeyCCAAFJDWXHVLIV-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.82
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine (CID 107527132) is N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(Nc2cc(F)ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is CCAAFJDWXHVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(18)7-9-15(16)17/h7,9-12,14,19H,3-6,8H2,1-2H3.
What are the key properties of N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine?
N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 283.82 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 107527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).