N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine

C12H15ClFNO — CID 80717161

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
SMILESCC(NC1CCOC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(15-10-4-5-16-7-10)9-2-3-12(14)11(13)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyZSTONGYJCYBJFQ-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.92
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine (PubChem CID 80717161) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
PubChem CID80717161
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
SMILESCC(NC1CCOC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(15-10-4-5-16-7-10)9-2-3-12(14)11(13)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyZSTONGYJCYBJFQ-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
N-[(1S)-1-(4-chlorophenyl)ethyl]oxetan-3-amine
CID 81352324
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-propylpiperidin-4-amine
CID 43206713
(3R)-N-[(1S)-1-(4-ethylphenyl)ethyl]oxolan-3-amine
CID 95379351
(3S)-N-[(1R)-1-(4-ethylphenyl)ethyl]oxolan-3-amine
CID 95379352
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolan-3-amine
CID 80716691
tert-butyl N-[3-[1-(3-chloro-4-fluorophenyl)ethylamino]cyclobutyl]carbamate
CID 107239026
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine (CID 80717161) is N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine is CC(NC1CCOC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine?
The InChIKey is ZSTONGYJCYBJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8(15-10-4-5-16-7-10)9-2-3-12(14)11(13)6-9/h2-3,6,8,10,15H,4-5,7H2,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine has a molecular weight of 243.71 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine is sourced from PubChem (CID 80717161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).