N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine

C12H15ClFNO — CID 61040054

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
SMILESFc1ccc(CNCC2CCOC2)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyHYINKKUPQBBFPT-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.61
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine

N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine (PubChem CID 61040054) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
PubChem CID61040054
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
SMILESFc1ccc(CNCC2CCOC2)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyHYINKKUPQBBFPT-UHFFFAOYSA-N
XLogP2.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920891
N-[(4-fluoro-2-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 62134262
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 96982783
3-fluoro-4-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107796628
N-[(2,3-dichlorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920110
2-chloro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112554095
4-fluoro-2-[(oxan-4-ylmethylamino)methyl]phenol
CID 103948383
2-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43193588
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethanamine
CID 97234657
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
1-(2-chloro-5-fluorophenyl)-3-(oxolan-3-yl)propan-2-one
CID 102617804
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115732538

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine (CID 61040054) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine is Fc1ccc(CNCC2CCOC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine?
The InChIKey is HYINKKUPQBBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-12-5-11(14)2-1-10(12)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine has a molecular weight of 243.71 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 61040054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).