N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine

C14H19ClFNO — CID 63936493

IUPACN-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-2-17-14(10-5-7-18-8-6-10)12-4-3-11(15)9-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyOTRVEVXHVNLRIH-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.56
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine

N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 63936493) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
PubChem CID63936493
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-2-17-14(10-5-7-18-8-6-10)12-4-3-11(15)9-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyOTRVEVXHVNLRIH-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 62907060
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[(4-chloro-2-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105022703
5-chloro-3-[ethylamino(oxan-4-yl)methyl]pyridin-2-amine
CID 65334338
N-[cyclohexyl-(2,4-dichlorophenyl)methyl]ethanamine
CID 55195117
N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855904
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
N-[(4-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 62906192
N-[(2,4-dichlorophenyl)-(4-ethylcyclohexyl)methyl]ethanamine
CID 104990929
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 62905667

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine (CID 63936493) is N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is OTRVEVXHVNLRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-2-17-14(10-5-7-18-8-6-10)12-4-3-11(15)9-13(12)16/h3-4,9-10,14,17H,2,5-8H2,1H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine?
N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 63936493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).