3-fluoro-4-(1,4-thiazepan-4-yl)aniline

C11H15FN2S — CID 61419123

IUPAC3-fluoro-4-(1,4-thiazepan-4-yl)aniline
SMILESNc1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c12-10-8-9(13)2-3-11(10)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyMCVWXMGSQFWCCW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.35
Rot. Bonds1

About 3-fluoro-4-(1,4-thiazepan-4-yl)aniline

3-fluoro-4-(1,4-thiazepan-4-yl)aniline (PubChem CID 61419123) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-fluoro-4-(1,4-thiazepan-4-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,4-thiazepan-4-yl)aniline
PubChem CID61419123
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-fluoro-4-(1,4-thiazepan-4-yl)aniline
SMILESNc1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C11H15FN2S/c12-10-8-9(13)2-3-11(10)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2
InChIKeyMCVWXMGSQFWCCW-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 93643
4-(Azepan-1-yl)aniline hydrochloride
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Ethanethiol, 2-(p-fluoroanilino)-
CID 258542
4-N,4-N-bis(2-fluoroethyl)benzene-1,4-diamine
CID 10703191
3-Fluoro-4-thiomorpholinoaniline
CID 10822443
1,4-Benzenediamine, 2-fluoro-N1-methyl-N1-(1-methylethyl)-
CID 39871041
4-Thiomorpholinoaniline
CID 10774206
4-(4-Amino-2,6-difluorophenyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 9899934
N4,N4-diethyl-2-fluorobenzene-1,4-diamine
CID 20508844
N-(1-methylsulfanylpropan-2-yl)aniline
CID 12936069
4-(Azepan-1-yl)-3-fluoroaniline
CID 10727071
4-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 12850638

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,4-thiazepan-4-yl)aniline?
The IUPAC name of 3-fluoro-4-(1,4-thiazepan-4-yl)aniline (CID 61419123) is 3-fluoro-4-(1,4-thiazepan-4-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,4-thiazepan-4-yl)aniline?
The canonical SMILES for 3-fluoro-4-(1,4-thiazepan-4-yl)aniline is Nc1ccc(N2CCCSCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,4-thiazepan-4-yl)aniline?
The InChIKey is MCVWXMGSQFWCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c12-10-8-9(13)2-3-11(10)14-4-1-6-15-7-5-14/h2-3,8H,1,4-7,13H2.
What are the key properties of 3-fluoro-4-(1,4-thiazepan-4-yl)aniline?
3-fluoro-4-(1,4-thiazepan-4-yl)aniline has a molecular weight of 226.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,4-thiazepan-4-yl)aniline is sourced from PubChem (CID 61419123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).