N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine

C12H15BrFNS — CID 102613010

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNS/c1-8(15-10-4-5-16-7-10)11-3-2-9(13)6-12(11)14/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyRZHZSCXSKXZWRS-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.74
Rot. Bonds3

About N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine (PubChem CID 102613010) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
PubChem CID102613010
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNS/c1-8(15-10-4-5-16-7-10)11-3-2-9(13)6-12(11)14/h2-3,6,8,10,15H,4-5,7H2,1H3
InChIKeyRZHZSCXSKXZWRS-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[1-(thian-3-ylamino)ethyl]phenol
CID 107715457
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107850002
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylsulfanylcyclopentan-1-amine
CID 102612848
1-(4-bromo-2-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 82964118
(3R)-N-[(1R)-1-(5-bromo-2-pyridinyl)ethyl]thiolan-3-amine
CID 125139908
(3R)-N-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]thiolan-3-amine
CID 125139910
N-[1-(2,4-dimethoxyphenyl)ethyl]thiolan-3-amine
CID 43674270
[(1R,4S)-4-[1-(4-bromo-2-fluorophenyl)ethylamino]cyclopent-2-en-1-yl]methanol
CID 86804132
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 82961576
N-[1-(3-bromothiophen-2-yl)ethyl]thiolan-3-amine
CID 103902688
1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 82963551

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine (CID 102613010) is N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine is CC(NC1CCSC1)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine?
The InChIKey is RZHZSCXSKXZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c1-8(15-10-4-5-16-7-10)11-3-2-9(13)6-12(11)14/h2-3,6,8,10,15H,4-5,7H2,1H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine has a molecular weight of 304.23 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine is sourced from PubChem (CID 102613010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).