N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine

C18H27ClFN — CID 65001631

IUPACN-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine
SMILESCCC1(CC)CC(CNC(C)C)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-5-17(6-2)10-18(11-17,12-21-13(3)4)15-8-7-14(20)9-16(15)19/h7-9,13,21H,5-6,10-12H2,1-4H3
InChIKeyHKBHKVJPJBEHQT-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.32
Rot. Bonds6

About N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine

N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine (PubChem CID 65001631) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine
PubChem CID65001631
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine
SMILESCCC1(CC)CC(CNC(C)C)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-5-17(6-2)10-18(11-17,12-21-13(3)4)15-8-7-14(20)9-16(15)19/h7-9,13,21H,5-6,10-12H2,1-4H3
InChIKeyHKBHKVJPJBEHQT-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]-N-methylmethanamine
CID 65001580
N-[[1-(2,4-difluorophenyl)-3,3-dimethylcyclobutyl]methyl]propan-2-amine
CID 64999494
N-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]propan-2-amine
CID 64560260
N-[[1-(2-chloro-4-fluorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine
CID 64999293
1-[1-(2-chloro-4-fluorophenyl)-3-propan-2-ylcyclobutyl]-N-methylmethanamine
CID 65016900
N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353467
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
(2R)-N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-2-methoxypropanamide
CID 97330719
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132
N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65010796
[1-(2-chloro-4-fluorophenyl)cyclobutyl]methanol
CID 131026964
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]propan-2-amine
CID 62596205

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine (CID 65001631) is N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine is CCC1(CC)CC(CNC(C)C)(c2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine?
The InChIKey is HKBHKVJPJBEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-5-17(6-2)10-18(11-17,12-21-13(3)4)15-8-7-14(20)9-16(15)19/h7-9,13,21H,5-6,10-12H2,1-4H3.
What are the key properties of N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine?
N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine has a molecular weight of 311.87 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine is sourced from PubChem (CID 65001631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).