3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline

C12H17FN2 — CID 28664912

IUPAC3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCN(c2ccc(N)cc2F)C1
InChIInChI=1S/C12H17FN2/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
InChIKeyWOKGGVUHTIXNEK-VIFPVBQESA-N
MW208.28 g/mol
LogP2.64
Rot. Bonds1

About 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline

3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline (PubChem CID 28664912) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
PubChem CID28664912
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCN(c2ccc(N)cc2F)C1
InChIInChI=1S/C12H17FN2/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
InChIKeyWOKGGVUHTIXNEK-VIFPVBQESA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
1-(4-amino-2-fluorophenyl)piperidine-3-carboxamide
CID 43123574
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
CID 66079508
4-(2,3-dimethylpiperidin-1-yl)-3-fluoroaniline
CID 62124073
N-[1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 43284028
1-N,1-N-dimethyl-4-(3-methylpiperidin-1-yl)benzene-1,3-diamine
CID 82021402
3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
CID 39871074
2,3-difluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 114017796
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057
3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
CID 63733954
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline (CID 28664912) is 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline is C[C@H]1CCCN(c2ccc(N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The InChIKey is WOKGGVUHTIXNEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1.
What are the key properties of 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline has a molecular weight of 208.28 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 28664912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).