1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine

C14H22ClFN2 — CID 114453248

IUPAC1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H22ClFN2/c1-4-5-18(10(2)3)14(9-17)11-6-12(15)8-13(16)7-11/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyKQTMQSCZMUMTQD-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.60
Rot. Bonds6

About 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine (PubChem CID 114453248) has the molecular formula C14H22ClFN2 and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
PubChem CID114453248
Molecular FormulaC14H22ClFN2
Molecular Weight272.80 g/mol
Exact Mass272.15
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C14H22ClFN2/c1-4-5-18(10(2)3)14(9-17)11-6-12(15)8-13(16)7-11/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyKQTMQSCZMUMTQD-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
CID 114453335
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
CID 114453317
1-(3,5-dimethoxyphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269422
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 114453537
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
1-(4-fluoro-2-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 62136494
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
1-(3-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269372
N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 106528593
1-(3-chloro-5-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 114453222

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine (CID 114453248) is 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine is CCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The InChIKey is KQTMQSCZMUMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2/c1-4-5-18(10(2)3)14(9-17)11-6-12(15)8-13(16)7-11/h6-8,10,14H,4-5,9,17H2,1-3H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine has a molecular weight of 272.80 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine is sourced from PubChem (CID 114453248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).