N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine

C15H21ClFNO — CID 107996097

IUPACN-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)C1CCCOC1
InChIInChI=1S/C15H21ClFNO/c1-2-7-18-15(12-4-3-8-19-10-12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyCTZZDAMIDGPOKM-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.95
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine

N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine (PubChem CID 107996097) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
PubChem CID107996097
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)C1CCCOC1
InChIInChI=1S/C15H21ClFNO/c1-2-7-18-15(12-4-3-8-19-10-12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3
InChIKeyCTZZDAMIDGPOKM-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107993179
N-[naphthalen-2-yl(oxan-3-yl)methyl]propan-1-amine
CID 65332373
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107137025
N-[oxan-3-yl(quinoxalin-6-yl)methyl]propan-1-amine
CID 107136382
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
(4-chloro-3-fluorophenyl)-(oxan-3-yl)methanamine
CID 107996101
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 80531999
N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine
CID 107139119
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
N-[[4-(2-methoxyethyl)phenyl]-(oxan-3-yl)methyl]propan-1-amine
CID 63012897

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine (CID 107996097) is N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(F)c1)C1CCCOC1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
The InChIKey is CTZZDAMIDGPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-2-7-18-15(12-4-3-8-19-10-12)11-5-6-13(16)14(17)9-11/h5-6,9,12,15,18H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine?
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine has a molecular weight of 285.79 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107996097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).