1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine

C17H25ClFNO — CID 103040443

IUPAC1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)CC1CCCCO1
InChIInChI=1S/C17H25ClFNO/c1-2-8-20-14(12-15-5-3-4-9-21-15)10-13-6-7-17(19)16(18)11-13/h6-7,11,14-15,20H,2-5,8-10,12H2,1H3
InChIKeyOPYMPVIOQZOPNM-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.35
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine

1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine (PubChem CID 103040443) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
PubChem CID103040443
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)CC1CCCCO1
InChIInChI=1S/C17H25ClFNO/c1-2-8-20-14(12-15-5-3-4-9-21-15)10-13-6-7-17(19)16(18)11-13/h6-7,11,14-15,20H,2-5,8-10,12H2,1H3
InChIKeyOPYMPVIOQZOPNM-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine
CID 103049082
1-(3-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-2-amine
CID 60820403
N-[2-(3-chloro-4-fluorophenyl)-1-cyclohexylethyl]propan-1-amine
CID 103039853
1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-N-propylbutan-2-amine
CID 103043171
1-(3,4-difluorophenyl)-3-(oxan-4-yl)-N-propylpropan-2-amine
CID 115846981
1-(2,4-dichlorophenyl)-3-(oxan-2-yl)-N-propylpropan-1-amine
CID 63952139
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 103043459
1-(3-methylphenyl)-4-(oxan-2-yl)-N-propylbutan-2-amine
CID 63951958
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
1-(3-chloro-4-fluorophenyl)-4-cyclopentyl-N-ethylbutan-2-amine
CID 103043472
N-[2-(3,4-dichlorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 115843397
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine (CID 103040443) is 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine is CCCNC(Cc1ccc(F)c(Cl)c1)CC1CCCCO1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine?
The InChIKey is OPYMPVIOQZOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-2-8-20-14(12-15-5-3-4-9-21-15)10-13-6-7-17(19)16(18)11-13/h6-7,11,14-15,20H,2-5,8-10,12H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine?
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine has a molecular weight of 313.84 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 103040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).