1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine

C17H27ClFNO — CID 116725980

IUPAC1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1F)C(OCC)C(C)(C)C
InChIInChI=1S/C17H27ClFNO/c1-6-10-20-15(16(21-7-2)17(3,4)5)13-9-8-12(18)11-14(13)19/h8-9,11,15-16,20H,6-7,10H2,1-5H3
InChIKeyJYZJWSXKZQRDQE-UHFFFAOYSA-N
MW315.86 g/mol
LogP4.97
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine

1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 116725980) has the molecular formula C17H27ClFNO and a molecular weight of 315.86 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID116725980
Molecular FormulaC17H27ClFNO
Molecular Weight315.86 g/mol
Exact Mass315.18
IUPAC Name1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1F)C(OCC)C(C)(C)C
InChIInChI=1S/C17H27ClFNO/c1-6-10-20-15(16(21-7-2)17(3,4)5)13-9-8-12(18)11-14(13)19/h8-9,11,15-16,20H,6-7,10H2,1-5H3
InChIKeyJYZJWSXKZQRDQE-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 103759856
2-ethoxy-1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 116726046
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103028737
1-(4-chloro-2-fluorophenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 116717986
1-(5-bromo-2-fluorophenyl)-2-ethoxy-N-ethyl-3,3-dimethylbutan-1-amine
CID 116725766
2-ethoxy-1-(2-fluoro-4-methoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 103395874
N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
1-(4-chloro-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63418611
1-(2,4-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 116717237
1-(3,4-difluorophenyl)-2-ethoxy-N-ethyl-3,3-dimethylbutan-1-amine
CID 116725875
1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
CID 116726083
1-(2,4-difluorophenyl)-2-ethoxy-N-propylpentan-1-amine
CID 116718342

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine (CID 116725980) is 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(c1ccc(Cl)cc1F)C(OCC)C(C)(C)C.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is JYZJWSXKZQRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFNO/c1-6-10-20-15(16(21-7-2)17(3,4)5)13-9-8-12(18)11-14(13)19/h8-9,11,15-16,20H,6-7,10H2,1-5H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 315.86 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 116725980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).