1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine

C14H22BrFN2 — CID 43269361

IUPAC1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2/c1-4-7-18(10(2)3)14(9-17)11-5-6-13(16)12(15)8-11/h5-6,8,10,14H,4,7,9,17H2,1-3H3
InChIKeySFUNXMXXYUQVJW-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.71
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine (PubChem CID 43269361) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
PubChem CID43269361
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2/c1-4-7-18(10(2)3)14(9-17)11-5-6-13(16)12(15)8-11/h5-6,8,10,14H,4,7,9,17H2,1-3H3
InChIKeySFUNXMXXYUQVJW-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 63465037
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
1-(3-bromophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269395
1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
1-(3-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269372
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983958
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(2-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269458
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 60869172
1-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-N-propan-2-ylethane-1,2-diamine
CID 82948862
N'-[1-(3-bromo-4-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62915186

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine (CID 43269361) is 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine is CCCN(C(C)C)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
The InChIKey is SFUNXMXXYUQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-4-7-18(10(2)3)14(9-17)11-5-6-13(16)12(15)8-11/h5-6,8,10,14H,4,7,9,17H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine is sourced from PubChem (CID 43269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).