N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine

C17H21ClFN — CID 114841278

IUPACN-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
SMILESFc1cc(Cl)ccc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21ClFN/c18-15-2-1-14(16(19)6-15)10-20-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,20H,3-5,7-10H2
InChIKeyOWBSNGVBLMBDEV-UHFFFAOYSA-N
MW293.81 g/mol
LogP4.54
Rot. Bonds3

About N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine

N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine (PubChem CID 114841278) has the molecular formula C17H21ClFN and a molecular weight of 293.81 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
PubChem CID114841278
Molecular FormulaC17H21ClFN
Molecular Weight293.81 g/mol
Exact Mass293.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine
SMILESFc1cc(Cl)ccc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21ClFN/c18-15-2-1-14(16(19)6-15)10-20-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,20H,3-5,7-10H2
InChIKeyOWBSNGVBLMBDEV-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine (CID 114841278) is N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine is Fc1cc(Cl)ccc1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine?
The InChIKey is OWBSNGVBLMBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN/c18-15-2-1-14(16(19)6-15)10-20-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,20H,3-5,7-10H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine?
N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine has a molecular weight of 293.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 114841278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).