4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine

C14H22BrFN2 — CID 145092403

IUPAC4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine
SMILESCCNc1cc(C(C)(C)F)c(Br)cc1N(C)CC
InChIInChI=1S/C14H22BrFN2/c1-6-17-12-8-10(14(3,4)16)11(15)9-13(12)18(5)7-2/h8-9,17H,6-7H2,1-5H3
InChIKeyITQIRGFQSXOAQC-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.54
Rot. Bonds5

About 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine

4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine (PubChem CID 145092403) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine
PubChem CID145092403
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine
SMILESCCNc1cc(C(C)(C)F)c(Br)cc1N(C)CC
InChIInChI=1S/C14H22BrFN2/c1-6-17-12-8-10(14(3,4)16)11(15)9-13(12)18(5)7-2/h8-9,17H,6-7H2,1-5H3
InChIKeyITQIRGFQSXOAQC-UHFFFAOYSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N1-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 168992029
4-Bromo-N-decyl-3-(trifluoromethyl)aniline
CID 18329310
4-Bromo-N1-ethyl-5-trifluoromethyl-benzene-1,2-diamine
CID 59176983
4-Bromo-N1-methyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 59665234
4-bromo-2-N-[2-(3-fluorophenyl)ethyl]benzene-1,2-diamine
CID 65343019
5-bromo-N1-(3-fluorobenzyl)benzene-1,2-diamine
CID 65343348
4-bromo-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 65343476
1-N-benzyl-4-bromo-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111076
4-bromo-5-fluoro-1-N-[1-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66111509
(S)-5-Bromo-4-fluoro-N1-(1-(4-fluorophenyl)ethyl)benzene-1,2-diamine
CID 68521596
4-bromo-5-fluoro-1-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 68933037
3-bromo-N2-methyl-5-trifluoromethylbenzene-1,2-diamine
CID 86061318

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine (CID 145092403) is 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine is CCNc1cc(C(C)(C)F)c(Br)cc1N(C)CC.
What is the InChIKey of 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is ITQIRGFQSXOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-6-17-12-8-10(14(3,4)16)11(15)9-13(12)18(5)7-2/h8-9,17H,6-7H2,1-5H3.
What are the key properties of 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine?
4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,2-N-diethyl-5-(2-fluoropropan-2-yl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 145092403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).