N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine

C9H11BrClF2NS — CID 107487867

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESFC(F)CN(CCCl)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrClF2NS/c10-7-3-8(15-6-7)4-14(2-1-11)5-9(12)13/h3,6,9H,1-2,4-5H2
InChIKeyDZQAUSALBHASFA-UHFFFAOYSA-N
MW318.61 g/mol
LogP3.82
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine

N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (PubChem CID 107487867) has the molecular formula C9H11BrClF2NS and a molecular weight of 318.61 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
PubChem CID107487867
Molecular FormulaC9H11BrClF2NS
Molecular Weight318.61 g/mol
Exact Mass316.95
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
SMILESFC(F)CN(CCCl)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrClF2NS/c10-7-3-8(15-6-7)4-14(2-1-11)5-9(12)13/h3,6,9H,1-2,4-5H2
InChIKeyDZQAUSALBHASFA-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-thienyl)methyl]-N,N',N'-trimethyl-1,2-ethanediamine
CID 30326957
N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine
CID 60968971
N-((4-bromothiophen-2-yl)methyl)-2-chloro-N-methylacetamide
CID 51889861
2-Thenylamine, N,N-bis(2-chloroethyl)-, hydrochloride
CID 203604
1-[(4-Bromo-5-ethylthiophen-2-yl)methyl]-3,3-difluoropiperidine
CID 70803730
1-[(4-Bromo-5-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine;ethane
CID 143819366
1-(4-Bromothiophen-2-yl)-N,N-dimethylmethanamine
CID 22349555
2-chloro-N-ethyl-N-(thiophen-2-ylmethyl)ethanamine
CID 116408
N-[(4-bromothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 28833527
1-[(3-Bromothiophen-2-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 48077259
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,2,2-trifluoroethanamine
CID 55028938
N-[(4-bromothiophen-2-yl)methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 55207734

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine (CID 107487867) is N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine is FC(F)CN(CCCl)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
The InChIKey is DZQAUSALBHASFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClF2NS/c10-7-3-8(15-6-7)4-14(2-1-11)5-9(12)13/h3,6,9H,1-2,4-5H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine?
N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine has a molecular weight of 318.61 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine is sourced from PubChem (CID 107487867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).